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A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift. 相似文献
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类铍离子N3+激发态的能量、振子强度和跃迁几率 总被引:2,自引:1,他引:1
利用多组态相互作用方法及Rayleigh-Ritz变分法,计算了类铍N3+ 基态(1s22s21S)和三个激发态(1s22s2p1P0, 1s22s2p3 P0, 1s22p23P)的能量,运用截断变分方法得到能量的改进量,包括了相对论能量和质量极化效应.计算了相关态的振子强度和辐射跃迁率.计算结果与其它理论和实验结果符合得很好. 相似文献
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采用多组态相互作用方法及Rayleigh- Ritz变分法,计算了类铍O4+离子1s22s2p3Po态的非相对论能量,并详细分析了如何选择质量最好的变分波函数.运用截断变分方法进一步饱和函数空间得到能量的改进量,并考虑相对论修正、质量极化效应等获得了相对论能量计算值.计算结果表明,此理论计算方法可得到高精度的能量计算值. 相似文献
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Strain distributions and electronic structure of three-dimensional InAs/GaAs quantum rings 下载免费PDF全文
This paper presents a finite element calculation for the
electronic structure and strain distribution of self-organized
InAs/GaAs quantum rings. The strain distribution calculations are
based on the continuum elastic theory. An ideal three-dimensional
circular quantum ring model is adopted in this work. The electron
and heavy-hole energy levels of the InAs/GaAs quantum rings are
calculated by solving the three-dimensional effective mass
Schr?dinger equation including the deformation potential and
piezoelectric potential up to the second order induced by the
strain. The calculated results show the importance of strain and
piezoelectric effects, and these effects should be taken into
consideration in analysis of the optoelectronic characteristics of
strain quantum rings. 相似文献
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Donor-bound electron states in a two-dimensional quantum ring under uniform magnetic field 下载免费PDF全文
The electron states in a two-dimensional GaAs/AlGaAs quantum ring are theoretically studied in effective mass approximation. On-centre donor impurity and uniform magnetic field perpendicular to the ring plane are taken into account. The energy spectrum with different angular momentum changes dramatically with the geometry of the ring. The donor impurity reduces the energies with an almost fixed value; however, the magnetic field alters energies in a more complex way. For example, energy levels under magnetic field will cross each other when increasing the inner radius and outer radius of the ring, leading to the fact that the arrangement of energy levels is distinct in certain geometry of the ring. Moreover, energy levels with negative angular momentum exhibit the non-monotonous dependence on the increasing magnetic field. 相似文献
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采用平面波展开法对二维光子晶体分别在E和H极化下的带隙进行了计算. 考虑了填充比、晶格结构、介电常数对最大绝对帯隙的影响. 结果表明,不论是正方晶格还是三角晶格,TM模在介质柱型光子晶体中更容易形成带隙;TE模在空气孔型光子晶体中更容易形成带隙. 填充比一定,最大绝对帯隙宽度并非随着介电常数增大总是增大,而是存在一个峰值. 相对介电常数一定,最大绝对帯隙宽度随填充比的变化也存在一个峰值. 不论空气孔型还是介质柱型结构,三角晶格比正方晶格更容易形成帯隙.
关键词:
平面波展开法
TE模
TM模
最大绝对帯隙 相似文献
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The electrical properties and thermoelectric(TE) properties of monolayer In–VA are investigated theoretically by combining first-principles method with Boltzmann transport theory. The ultralow intrinsic thermal conductivities of 2.64 W·m~(-1)·K~(-1)(InP), 1.31 W·m~(-1)·K~(-1)(InAs), 0.87 W·m~(-1)·K~(-1)(InSb), and 0.62 W·m~(-1) K~(-1)(InBi) evaluated at room temperature are close to typical thermal conductivity values of good TE materials(κ 2 W·m~(-1)·K~(-1)). The maximal ZT values of 0.779, 0.583, 0.696, 0.727, and 0.373 for InN, InP, InAs, InSb, and InBi at p-type level are calculated at 900 K,which makes In–VA potential TE material working at medium-high temperature. 相似文献
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利用多组态相互作用方法及Rayleigh-Ritz变分法,计算了类铍CⅢ和OⅤ离子激发态1s22s2p1P0,1s22s2p3P0,and 1s22p2 3P的能量,包括了相对论能量和质量极化效应。计算了相关态的振子强度、跃迁几率和波长。计算结果与其它理论和实验结果符合得很好。 相似文献